Mrv0541 02241222262D          

 16 15  0  0  1  0            999 V2000
    1.4289   -0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2357    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0
  2  1  1  0  0  0  0
  2 10  1  6  0  0  0
  1  3  1  0  0  0  0
  8  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4 11  1  6  0  0  0
  5  4  1  0  0  0  0
  5 12  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00582

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
VFRROHXSMXFLSN-SLPGGIOYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.66960215417517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.6919265943333333

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517717590349463

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919091577092733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395055510957123

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldohexose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00582

> <GENERIC_NAME>
aldehydo-D-glucose 6-phosphate

> <SYNONYMS>
(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl dihydrogen phosphate

$$$$